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Compound Detail

CHEMBL419627

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CC(C)=CCC/C(C)=C/CCN(C)CCCOP(=O)(O)OP(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL419627
Phase Preclinical
Structure Type MOL
InChI Key PNEIVJAQBZSMGD-XNTDXEJSSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

399.4
MW (Da)
3.62
ALogP
5
HBA
3
HBD
116.5
PSA (Ų)
0.24
QED
0
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H31NO7P2
MW 399.36
Aromatic Rings 0
Heavy Atoms 25
NP-Likeness 1.41

Activity Summary

IC50 1 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Geranylgeranyl pyrophosphate synthase
CHEMBL4769
 IC50 6.51 6.51 310.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Geranylgeranyl pyrophosphate synthase IC50 = 310.0 nM 6.51 Inhibitory activity against the human recombinant geranylgeranyl diphosphate syn... 12014956

Literature References

PubMed DOI Target Context # Activities
12014956 10.1021/jm010412y Geranylgeranyl pyrophosphate synthase 1

Data from ChEMBL 36 via Core Engine